(NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine

C6H6BrNOS — CID 59646771

IUPAC(NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine
SMILESCc1cc(Br)c(/C=N/O)s1
InChIInChI=1S/C6H6BrNOS/c1-4-2-5(7)6(10-4)3-8-9/h2-3,9H,1H3/b8-3+
InChIKeyHZFSLPPDBFPQNP-FPYGCLRLSA-N
MW220.09 g/mol
LogP2.63
Rot. Bonds1

About (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine

(NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine (PubChem CID 59646771) has the molecular formula C6H6BrNOS and a molecular weight of 220.09 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine
PubChem CID59646771
Molecular FormulaC6H6BrNOS
Molecular Weight220.09 g/mol
Exact Mass218.94
IUPAC Name(NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine
SMILESCc1cc(Br)c(/C=N/O)s1
InChIInChI=1S/C6H6BrNOS/c1-4-2-5(7)6(10-4)3-8-9/h2-3,9H,1H3/b8-3+
InChIKeyHZFSLPPDBFPQNP-FPYGCLRLSA-N
XLogP2.63
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.09
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine (CID 59646771) is (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine is Cc1cc(Br)c(/C=N/O)s1.
What is the InChIKey of (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine?
The InChIKey is HZFSLPPDBFPQNP-FPYGCLRLSA-N. The full InChI is InChI=1S/C6H6BrNOS/c1-4-2-5(7)6(10-4)3-8-9/h2-3,9H,1H3/b8-3+.
What are the key properties of (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine?
(NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine has a molecular weight of 220.09 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-5-methylthiophen-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 59646771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).